8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

C25H33N7O2 — CID 162351864

IUPAC8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N4CCC5(CCNC5=O)CC4)n3)cc2)CC1
InChIInChI=1S/C25H33N7O2/c1-18-17-27-24(29-22(18)32-11-8-25(9-12-32)7-10-26-23(25)34)28-20-3-5-21(6-4-20)31-15-13-30(14-16-31)19(2)33/h3-6,17H,7-16H2,1-2H3,(H,26,34)(H,27,28,29)
InChIKeyNMOPMQJWNVHXAL-UHFFFAOYSA-N
MW463.59 g/mol
LogP2.30
Rot. Bonds4

About 8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162351864) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162351864
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Name8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N4CCC5(CCNC5=O)CC4)n3)cc2)CC1
InChIInChI=1S/C25H33N7O2/c1-18-17-27-24(29-22(18)32-11-8-25(9-12-32)7-10-26-23(25)34)28-20-3-5-21(6-4-20)31-15-13-30(14-16-31)19(2)33/h3-6,17H,7-16H2,1-2H3,(H,26,34)(H,27,28,29)
InChIKeyNMOPMQJWNVHXAL-UHFFFAOYSA-N
XLogP2.30
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 162351864) is 8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N4CCC5(CCNC5=O)CC4)n3)cc2)CC1.
What is the InChIKey of 8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is NMOPMQJWNVHXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-18-17-27-24(29-22(18)32-11-8-25(9-12-32)7-10-26-23(25)34)28-20-3-5-21(6-4-20)31-15-13-30(14-16-31)19(2)33/h3-6,17H,7-16H2,1-2H3,(H,26,34)(H,27,28,29).
What are the key properties of 8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 463.59 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162351864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).